data_2P1 # _chem_comp.id 2P1 _chem_comp.name "N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 F3 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-20 _chem_comp.pdbx_modified_date 2014-10-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 460.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2P1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4O13 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 2P1 C1 C1 C 0 1 Y N N 10.164 -2.060 49.663 4.136 1.264 -2.480 C1 2P1 1 2P1 C2 C2 C 0 1 Y N N 11.278 -1.336 49.237 4.330 2.260 -1.541 C2 2P1 2 2P1 C3 C3 C 0 1 Y N N 11.490 -1.092 47.886 4.361 1.946 -0.195 C3 2P1 3 2P1 C4 C4 C 0 1 Y N N 10.587 -1.594 46.957 4.197 0.635 0.212 C4 2P1 4 2P1 C5 C5 C 0 1 Y N N 9.466 -2.323 47.355 4.003 -0.361 -0.726 C5 2P1 5 2P1 C6 C6 C 0 1 Y N N 9.270 -2.567 48.725 3.967 -0.046 -2.072 C6 2P1 6 2P1 S7 S7 S 0 1 N N N 8.360 -2.949 46.099 3.795 -2.032 -0.207 S7 2P1 7 2P1 O8 O8 O 0 1 N N N 7.361 -3.693 46.768 4.168 -2.845 -1.311 O8 2P1 8 2P1 O9 O9 O 0 1 N N N 8.106 -1.833 45.232 4.404 -2.133 1.073 O9 2P1 9 2P1 C10 C10 C 0 1 Y N N 9.458 -4.063 45.264 2.069 -2.290 0.041 C10 2P1 10 2P1 C11 C11 C 0 1 Y N N 10.067 -3.736 44.069 1.505 -2.046 1.278 C11 2P1 11 2P1 C12 C12 C 0 1 Y N N 10.958 -4.596 43.446 0.150 -2.243 1.471 C12 2P1 12 2P1 C13 C13 C 0 1 Y N N 11.258 -5.822 44.013 -0.640 -2.685 0.426 C13 2P1 13 2P1 C14 C14 C 0 1 Y N N 10.652 -6.140 45.220 -0.075 -2.929 -0.812 C14 2P1 14 2P1 C15 C15 C 0 1 Y N N 9.764 -5.287 45.846 1.280 -2.733 -1.004 C15 2P1 15 2P1 C16 C16 C 0 1 N N N 12.248 -6.772 43.373 -2.116 -2.902 0.637 C16 2P1 16 2P1 N17 N17 N 0 1 N N N 12.033 -7.000 41.937 -2.839 -1.663 0.336 N17 2P1 17 2P1 C18 C18 C 0 1 N N N 10.980 -7.755 41.563 -4.181 -1.620 0.456 C18 2P1 18 2P1 O19 O19 O 0 1 N N N 10.193 -8.222 42.377 -4.791 -2.609 0.813 O19 2P1 19 2P1 C20 C20 C 0 1 Y N N 10.726 -7.992 40.137 -4.908 -0.373 0.153 C20 2P1 20 2P1 C21 C21 C 0 1 Y N N 11.546 -7.433 39.153 -6.291 -0.331 0.277 C21 2P1 21 2P1 C22 C22 C 0 1 Y N N 11.211 -7.727 37.825 -6.942 0.879 -0.023 C22 2P1 22 2P1 C23 C23 C 0 1 Y N N 11.760 -7.358 36.538 -8.259 1.307 -0.021 C23 2P1 23 2P1 N24 N24 N 0 1 Y N N 11.019 -7.913 35.619 -8.273 2.588 -0.404 N24 2P1 24 2P1 N25 N25 N 0 1 Y N N 10.012 -8.675 36.204 -6.970 3.024 -0.664 N25 2P1 25 2P1 C27 C27 C 0 1 Y N N 10.105 -8.562 37.562 -6.129 2.031 -0.449 C27 2P1 26 2P1 N28 N28 N 0 1 Y N N 9.379 -9.069 38.550 -4.794 1.898 -0.541 N28 2P1 27 2P1 C29 C29 C 0 1 Y N N 9.649 -8.807 39.803 -4.199 0.772 -0.255 C29 2P1 28 2P1 C30 C30 C 0 1 N N N 12.716 -0.308 47.466 4.573 3.032 0.827 C30 2P1 29 2P1 F31 F31 F 0 1 N N N 13.827 -1.141 47.499 4.712 4.263 0.178 F31 2P1 30 2P1 F32 F32 F 0 1 N N N 12.594 0.205 46.169 3.473 3.081 1.691 F32 2P1 31 2P1 F33 F33 F 0 1 N N N 12.951 0.707 48.411 5.731 2.760 1.563 F33 2P1 32 2P1 H1 H1 H 0 1 N N N 9.996 -2.226 50.717 4.112 1.510 -3.531 H1 2P1 33 2P1 H2 H2 H 0 1 N N N 11.983 -0.962 49.965 4.457 3.284 -1.859 H2 2P1 34 2P1 H3 H3 H 0 1 N N N 10.756 -1.416 45.905 4.225 0.388 1.263 H3 2P1 35 2P1 H4 H4 H 0 1 N N N 8.422 -3.151 49.051 3.815 -0.824 -2.805 H4 2P1 36 2P1 H5 H5 H 0 1 N N N 9.843 -2.785 43.608 2.122 -1.700 2.095 H5 2P1 37 2P1 H6 H6 H 0 1 N N N 11.420 -4.308 42.513 -0.291 -2.053 2.438 H6 2P1 38 2P1 H7 H7 H 0 1 N N N 10.882 -7.087 45.686 -0.692 -3.275 -1.628 H7 2P1 39 2P1 H8 H8 H 0 1 N N N 9.309 -5.570 46.784 1.720 -2.920 -1.972 H8 2P1 40 2P1 H9 H9 H 0 1 N N N 12.177 -7.741 43.889 -2.465 -3.695 -0.023 H9 2P1 41 2P1 H10 H10 H 0 1 N N N 13.258 -6.358 43.508 -2.297 -3.186 1.674 H10 2P1 42 2P1 H11 H11 H 0 1 N N N 12.650 -6.606 41.256 -2.352 -0.874 0.052 H11 2P1 43 2P1 H12 H12 H 0 1 N N N 12.391 -6.809 39.403 -6.849 -1.200 0.592 H12 2P1 44 2P1 H13 H13 H 0 1 N N N 12.626 -6.736 36.369 -9.121 0.712 0.243 H13 2P1 45 2P1 H14 H14 H 0 1 N N N 11.155 -7.806 34.634 -9.070 3.134 -0.490 H14 2P1 46 2P1 H15 H15 H 0 1 N N N 9.032 -9.226 40.584 -3.124 0.715 -0.344 H15 2P1 47 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 2P1 N24 N25 SING Y N 1 2P1 N24 C23 SING Y N 2 2P1 N25 C27 DOUB Y N 3 2P1 C23 C22 DOUB Y N 4 2P1 C27 C22 SING Y N 5 2P1 C27 N28 SING Y N 6 2P1 C22 C21 SING Y N 7 2P1 N28 C29 DOUB Y N 8 2P1 C21 C20 DOUB Y N 9 2P1 C29 C20 SING Y N 10 2P1 C20 C18 SING N N 11 2P1 C18 N17 SING N N 12 2P1 C18 O19 DOUB N N 13 2P1 N17 C16 SING N N 14 2P1 C16 C13 SING N N 15 2P1 C12 C13 DOUB Y N 16 2P1 C12 C11 SING Y N 17 2P1 C13 C14 SING Y N 18 2P1 C11 C10 DOUB Y N 19 2P1 C14 C15 DOUB Y N 20 2P1 O9 S7 DOUB N N 21 2P1 C10 C15 SING Y N 22 2P1 C10 S7 SING N N 23 2P1 S7 O8 DOUB N N 24 2P1 S7 C5 SING N N 25 2P1 F32 C30 SING N N 26 2P1 C4 C5 DOUB Y N 27 2P1 C4 C3 SING Y N 28 2P1 C5 C6 SING Y N 29 2P1 C30 F31 SING N N 30 2P1 C30 C3 SING N N 31 2P1 C30 F33 SING N N 32 2P1 C3 C2 DOUB Y N 33 2P1 C6 C1 DOUB Y N 34 2P1 C2 C1 SING Y N 35 2P1 C1 H1 SING N N 36 2P1 C2 H2 SING N N 37 2P1 C4 H3 SING N N 38 2P1 C6 H4 SING N N 39 2P1 C11 H5 SING N N 40 2P1 C12 H6 SING N N 41 2P1 C14 H7 SING N N 42 2P1 C15 H8 SING N N 43 2P1 C16 H9 SING N N 44 2P1 C16 H10 SING N N 45 2P1 N17 H11 SING N N 46 2P1 C21 H12 SING N N 47 2P1 C23 H13 SING N N 48 2P1 N24 H14 SING N N 49 2P1 C29 H15 SING N N 50 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 2P1 SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnnc4nc3" 2P1 InChI InChI 1.03 "InChI=1S/C21H15F3N4O3S/c22-21(23,24)16-2-1-3-18(9-16)32(30,31)17-6-4-13(5-7-17)10-26-20(29)15-8-14-12-27-28-19(14)25-11-15/h1-9,11-12H,10H2,(H,26,29)(H,25,27,28)" 2P1 InChIKey InChI 1.03 LKBHAGGICJWHQQ-UHFFFAOYSA-N 2P1 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cccc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3cnc4n[nH]cc4c3)cc2" 2P1 SMILES CACTVS 3.385 "FC(F)(F)c1cccc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3cnc4n[nH]cc4c3)cc2" 2P1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4c[nH]nc4nc3)C(F)(F)F" 2P1 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4c[nH]nc4nc3)C(F)(F)F" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 2P1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide" 2P1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2P1 "Create component" 2013-12-20 RCSB 2P1 "Initial release" 2014-10-22 RCSB #